1-[2-(bromomethyl)-5-chlorophenyl]-3,5-dimethyl-1,2,4-triazole

C11H11BrClN3 — CID 107085916

IUPAC1-[2-(bromomethyl)-5-chlorophenyl]-3,5-dimethyl-1,2,4-triazole
SMILESCc1nc(C)n(-c2cc(Cl)ccc2CBr)n1
InChIInChI=1S/C11H11BrClN3/c1-7-14-8(2)16(15-7)11-5-10(13)4-3-9(11)6-12/h3-5H,6H2,1-2H3
InChIKeyFVJUDRNDHOWVNN-UHFFFAOYSA-N
MW300.59 g/mol
LogP3.43
Rot. Bonds2

About 1-[2-(bromomethyl)-5-chlorophenyl]-3,5-dimethyl-1,2,4-triazole

1-[2-(bromomethyl)-5-chlorophenyl]-3,5-dimethyl-1,2,4-triazole (PubChem CID 107085916) has the molecular formula C11H11BrClN3 and a molecular weight of 300.59 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-5-chlorophenyl]-3,5-dimethyl-1,2,4-triazole.

Molecular Properties

Compound Name1-[2-(bromomethyl)-5-chlorophenyl]-3,5-dimethyl-1,2,4-triazole
PubChem CID107085916
Molecular FormulaC11H11BrClN3
Molecular Weight300.59 g/mol
Exact Mass298.98
IUPAC Name1-[2-(bromomethyl)-5-chlorophenyl]-3,5-dimethyl-1,2,4-triazole
SMILESCc1nc(C)n(-c2cc(Cl)ccc2CBr)n1
InChIInChI=1S/C11H11BrClN3/c1-7-14-8(2)16(15-7)11-5-10(13)4-3-9(11)6-12/h3-5H,6H2,1-2H3
InChIKeyFVJUDRNDHOWVNN-UHFFFAOYSA-N
XLogP3.43
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.59
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[2-(bromomethyl)-5-chlorophenyl]-4,5-dimethylimidazole
CID 107086042
N-[[5-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 114854409
N-[[5-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 114854395
2-[2-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanamine
CID 114064904
1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3,5-dimethyl-1,2,4-triazole
CID 107085926
(1R)-1-[3-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanamine
CID 78937602
4-bromo-1-[5-chloro-2-(chloromethyl)phenyl]-3,5-dimethylpyrazole
CID 114846880
5-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)pyridine
CID 66233909
1-(2,4-dichlorophenyl)-5-methyl-3-propan-2-yl-1,2,4-triazole
CID 123784071
4-(chloromethyl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)pyridine
CID 105067558
[2-(2,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanamine
CID 82482816
2-chloro-6-(3,5-dimethyl-1,2,4-triazol-1-yl)aniline
CID 104834874

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-5-chlorophenyl]-3,5-dimethyl-1,2,4-triazole?
The IUPAC name of 1-[2-(bromomethyl)-5-chlorophenyl]-3,5-dimethyl-1,2,4-triazole (CID 107085916) is 1-[2-(bromomethyl)-5-chlorophenyl]-3,5-dimethyl-1,2,4-triazole.
What is the SMILES notation for 1-[2-(bromomethyl)-5-chlorophenyl]-3,5-dimethyl-1,2,4-triazole?
The canonical SMILES for 1-[2-(bromomethyl)-5-chlorophenyl]-3,5-dimethyl-1,2,4-triazole is Cc1nc(C)n(-c2cc(Cl)ccc2CBr)n1.
What is the InChIKey of 1-[2-(bromomethyl)-5-chlorophenyl]-3,5-dimethyl-1,2,4-triazole?
The InChIKey is FVJUDRNDHOWVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClN3/c1-7-14-8(2)16(15-7)11-5-10(13)4-3-9(11)6-12/h3-5H,6H2,1-2H3.
What are the key properties of 1-[2-(bromomethyl)-5-chlorophenyl]-3,5-dimethyl-1,2,4-triazole?
1-[2-(bromomethyl)-5-chlorophenyl]-3,5-dimethyl-1,2,4-triazole has a molecular weight of 300.59 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-5-chlorophenyl]-3,5-dimethyl-1,2,4-triazole is sourced from PubChem (CID 107085916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).